3-Chloro-4-chlorocarbonylphenylboronic anhydride - ≥95% , CAS No.850589-38-7

CAS: 850589-38-7 Cat. No.: C187066 Peso molecular: 200.8

GRADE & PURITY ≥95%

Synonyms

850589-38-7|(3-Chloro-4-(chlorocarbonyl)phenyl)boronic acid|(4-carbonochloridoyl-3-chlorophenyl)boronic acid|[3-Chloro-4-(chlorocarbonyl)phenyl]boronic acid|(3-Chloro-4-(chlorocarbonyl)phenyl)boronicacid|DTXSID40703068|AKOS015848879|BS-22509|F87325|[4-(ca

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

850589-38-7 | (3-Chloro-4-(chlorocarbonyl)phenyl)boronic acid | (4-carbonochloridoyl-3-chlorophenyl)boronic acid | [3-Chloro-4-(chlorocarbonyl)phenyl]boronic acid | (3-Chloro-4-(chlorocarbonyl)phenyl)boronicacid | DTXSID40703068 | AKOS015848879 | BS-22509 | F87325 | [4-(ca

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: B(C1=CC(=C(C=C1)C(=O)Cl)Cl)(O)O
• IUPAC Name: (4-carbonochloridoyl-3-chlorophenyl)boronic acid
• InChIKey: OYBLIGPPYFOHAZ-UHFFFAOYSA-N
• INCHI: 1S/C7H5BCl2O3/c9-6-3-4(8(12)13)1-2-5(6)7(10)11/h1-3,12-13H
• Isómeros SMILES: B(C1=CC(=C(C=C1)C(=O)Cl)Cl)(O)O
• Peso molecular: 200.8
• Reaxy-Rn: 57862656
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=57862656&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 2-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 2-halobenzoic acids and derivatives
• Alternative Parents: Benzoyl derivatives Chlorobenzenes Aryl chlorides Vinylogous halides Boronic acids Organic metalloid salts Acyl chlorides Organooxygen compounds Organometalloid compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2-halobenzoic acid or derivatives - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Vinylogous halide - Boronic acid - Boronic acid derivative - Acyl chloride - Organic metalloid salt - Acyl halide - Organochloride - Organic metalloid moeity - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 2-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 2-position of the benzene ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Peso molecular: 218.830 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 217.971 Da
• Monoisotopic Mass: 217.971 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 200.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

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